N-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 491951
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CCc2cc(cc(c2)C)C)CC1)C
• Canonical SMILES: Cc1cc(CCC(=O)N2CCC(CC2)NS(=O)(=O)C)cc(c1)C
• InChI: InChI=1S/C17H26N2O3S/c1-13-10-14(2)12-15(11-13)4-5-17(20)19-8-6-16(7-9-19)18-23(3,21)22/h10-12,16,18H,4-9H2,1-3H3
• InChIKey: STQSSOLSODHSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2478778
• LogD (pH = 7.4): 1.2478493
• Log P: 1.2478783
• 摩尔折射率: 92.0912 cm^3
• 极化性: 36.230034 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.42
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4